9064 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 12 12 13 14 14 15 15 16 16 17 17 19 20 20 8 11 7 28 13 32 18 33 19 34 21 35 8 9 22 12 23 10 24 25 11 13 14 15 16 17 18 26 19 27 20 29 18 30 21 21 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 2 1 2 1 2 1 1 7 2 9 8 22 2 1 8 1 7 12 23 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 0.4056 -0.6774 4.3934 4.6486 -4.1299 -5.8277 0.0772 -0.3381 1.5584 2.3661 1.7552 -1.808 3.7578 2.5213 -2.3033 -2.6566 4.5224 3.9038 -3.6545 -4.0077 -4.5067 -0.0919 -0.1546 1.7034 1.8997 2.0345 -1.6415 -0.3756 -2.2827 5.6018 -4.6605 5.3492 4.0583 -3.3995 -6.261 0.6852 -2.8272 -1.9411 2.7719 0.979 0.7778 -1.6546 -0.5205 -1.9631 -0.7033 0.5287 -0.1719 -0.7555 1.696 0.2482 -0.2741 0.4089 1.6348 0.5681 0.0457 0.4668 -1.3767 -0.8269 -2.541 -2.5978 2.6508 0.34 -3.5253 -0.6009 0.3689 -0.0374 -1.781 3.5263 0.988 0.6492 -0.3567 0.0639 0.4537 -0.1473 2.1223 -0.0685 0.3517 -0.596 0.1509 0.0709 -0.1865 -0.4515 0.2274 -0.2476 0.7808 -1.5515 0.1541 -0.0794 0.9138 -1.4185 -0.186 1.3993 -1.6358 -0.7711 0.978 -0.4329 1.6382 0.6699 -2.5179 0.2791 -2.2834 0.5349 -0.3156 2.7646 -0.9297 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000236800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 60.472 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.782 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17760925148175146330 11045977 3 17894639140497199451 11089746 13 17846497084711639328 11471102 20 18408036299936141998 12107183 9 17623295966083963299 12236239 1 18060133220242528463 12390115 104 17975988875491294188 12403259 415 17822284656876369781 12616971 3 18271517628895653087 12633257 1 18335126614694116842 12644460 14 18187359922669283906 12916748 109 16702583826951283939 13140716 1 18334010631766930354 13583140 156 15864890149653696452 13675066 3 17530684320514000500 14386348 63 17240486871142656811 14739800 52 17345454038233215472 14848178 96 18197773521724232752 15196674 1 18336825380948376758 15342168 16 18335424611819405693 15475509 35 16153975851889955040 15475509 8 17842301198063280502 16988056 13 14604802159119131113 1813 80 17697325018815323630 18186145 218 18410856560019688958 200 152 18342167861325183167 204376 136 18335702771070774943 20612939 158 18411417302391581564 20645477 70 18261947471150524398 20739085 24 18189350004034553708 21033648 144 18337942498037262388 21033648 29 17604134978494052485 21033650 10 16558211353043739736 21065201 7 15574711348555429243 22854114 59 18259704497409937461 23184049 59 18333452036450930396 23366157 5 17272027367366476415 23402539 116 16845278433140367605 23559900 14 18341889715228071818 25147074 1 18266442373833286166 335352 9 18409165524691029942 34797466 226 14979671147571512329 4340502 62 18335432249120531955 474 4 18413671309475597867 5104073 3 18189325939711992312 5283173 99 11959467651638292403 602551 16 15575007190213582808 6034566 193 17608946613640460156 633830 44 18272942595696290423 77492 1 17988917839105392167 8272917 22 18340768143693436406 90127 26 17895189974300457725 9971528 1 18130784513371075934 9981440 41 17123640911054376280 9999458 23 18040997319841508190 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 396.95 10.9 2.14 1.12 3.44 0.43 0.14 -4.68 0.8 -2.76 0.16 1.66 -0.16 -0.85 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 876.144 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 212.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 3 7 11 10 12 5 9 4 8 6 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 31 1 -0.36 10 -0.14 11 0.08 12 -0.14 13 0.08 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.08 19 0.08 2 -0.68 20 -0.15 21 0.08 26 0.15 27 0.15 28 0.4 29 0.15 3 -0.53 30 0.15 31 0.15 32 0.45 33 0.45 34 0.45 35 0.45 4 -0.53 5 -0.53 6 -0.53 7 0.28 8 0.42 9 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 donor 1 4 donor 1 5 donor 1 6 donor 6 1 7 8 9 10 11 rings 6 10 11 13 14 17 18 rings 6 12 15 16 19 20 21 rings 21 2 2 0 0 0 0 0 1 90